tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

C30H34F2N2O4 — CID 53234286

IUPACtert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCN(c1ccccc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(C2CC2)nc2cc(F)c(F)cc12
InChIInChI=1S/C30H34F2N2O4/c1-30(2,3)38-27(37)15-21(36)14-20(35)12-13-22-28(18-10-11-18)33-26-17-25(32)24(31)16-23(26)29(22)34(4)19-8-6-5-7-9-19/h5-9,12-13,16-18,20-21,35-36H,10-11,14-15H2,1-4H3/b13-12+/t20-,21-/m1/s1
InChIKeyUNWHIQMQLVCYTG-DDVDASKDSA-N
MW524.61 g/mol
LogP6.02
Rot. Bonds9

About tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate

tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (PubChem CID 53234286) has the molecular formula C30H34F2N2O4 and a molecular weight of 524.61 g/mol. Its IUPAC name is tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Nametert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
PubChem CID53234286
Molecular FormulaC30H34F2N2O4
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC Nametert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
SMILESCN(c1ccccc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(C2CC2)nc2cc(F)c(F)cc12
InChIInChI=1S/C30H34F2N2O4/c1-30(2,3)38-27(37)15-21(36)14-20(35)12-13-22-28(18-10-11-18)33-26-17-25(32)24(31)16-23(26)29(22)34(4)19-8-6-5-7-9-19/h5-9,12-13,16-18,20-21,35-36H,10-11,14-15H2,1-4H3/b13-12+/t20-,21-/m1/s1
InChIKeyUNWHIQMQLVCYTG-DDVDASKDSA-N
XLogP6.02
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Pitavastatin
CID 5282452
Pitavastatin Calcium
CID 5282451
ITAVASTATIN Ca
CID 11251522
Pitavastatin Magnesium
CID 25069056
(3R,5S,E)-7-(2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl)-3,5-dihydroxyhept-6-enoate
CID 24848419
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57494127
Pitavastatin lactone
CID 9801294
Pitavastatin sodium
CID 23696934
6-{2-[4-(4-Fluoro-phenyl)-2-isopropyl-quinolin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14229355
6-{2-[6-Fluoro-4-(4-fluoro-phenyl)-2-isopropyl-quinolin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14780570
(4R,6S)-6-[(E)-2-[6-fluoro-4-(4-fluorophenyl)-1-oxido-2-propan-2-ylquinolin-1-ium-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14780572
(3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
CID 73265351

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate (CID 53234286) is tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is CN(c1ccccc1)c1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C)c(C2CC2)nc2cc(F)c(F)cc12.
What is the InChIKey of tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is UNWHIQMQLVCYTG-DDVDASKDSA-N. The full InChI is InChI=1S/C30H34F2N2O4/c1-30(2,3)38-27(37)15-21(36)14-20(35)12-13-22-28(18-10-11-18)33-26-17-25(32)24(31)16-23(26)29(22)34(4)19-8-6-5-7-9-19/h5-9,12-13,16-18,20-21,35-36H,10-11,14-15H2,1-4H3/b13-12+/t20-,21-/m1/s1.
What are the key properties of tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate?
tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 524.61 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,3R,5S)-7-[2-cyclopropyl-6,7-difluoro-4-(N-methylanilino)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 53234286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).